4-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzamide

C23H24FN3O3 — CID 149305645

IUPAC4-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzamide
SMILESN#C[C@@H](CC(=O)C1(N)CCOCC1)Cc1ccc(-c2ccc(C(N)=O)c(F)c2)cc1
InChIInChI=1S/C23H24FN3O3/c24-20-13-18(5-6-19(20)22(26)29)17-3-1-15(2-4-17)11-16(14-25)12-21(28)23(27)7-9-30-10-8-23/h1-6,13,16H,7-12,27H2,(H2,26,29)/t16-/m1/s1
InChIKeyXXPQYWPGQWBNNM-MRXNPFEDSA-N
MW409.46 g/mol
LogP2.74
Rot. Bonds7

About 4-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzamide

4-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzamide (PubChem CID 149305645) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 4-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzamide
PubChem CID149305645
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name4-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzamide
SMILESN#C[C@@H](CC(=O)C1(N)CCOCC1)Cc1ccc(-c2ccc(C(N)=O)c(F)c2)cc1
InChIInChI=1S/C23H24FN3O3/c24-20-13-18(5-6-19(20)22(26)29)17-3-1-15(2-4-17)11-16(14-25)12-21(28)23(27)7-9-30-10-8-23/h1-6,13,16H,7-12,27H2,(H2,26,29)/t16-/m1/s1
InChIKeyXXPQYWPGQWBNNM-MRXNPFEDSA-N
XLogP2.74
TPSA119.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzamide?
The IUPAC name of 4-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzamide (CID 149305645) is 4-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzamide?
The canonical SMILES for 4-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzamide is N#C[C@@H](CC(=O)C1(N)CCOCC1)Cc1ccc(-c2ccc(C(N)=O)c(F)c2)cc1.
What is the InChIKey of 4-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzamide?
The InChIKey is XXPQYWPGQWBNNM-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24FN3O3/c24-20-13-18(5-6-19(20)22(26)29)17-3-1-15(2-4-17)11-16(14-25)12-21(28)23(27)7-9-30-10-8-23/h1-6,13,16H,7-12,27H2,(H2,26,29)/t16-/m1/s1.
What are the key properties of 4-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzamide?
4-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzamide has a molecular weight of 409.46 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 149305645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).